ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004509
RECORD_TITLE: 1,2,5-TRI-O-ACETYL-3,4,6-TRI-O-METHYLHEXITOL (1-D); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: 1,2,5-TRI-O-ACETYL-3,4,6-TRI-O-METHYLHEXITOL (1-D)
CH$NAME: 1,2,5-TRIACETOXY-3,4,6-TRIMETHOXYHEXANE (1-D)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₆O₉
CH$EXACT_MASS: 350.15768
CH$SMILES: COCC(OC(C)=O)C(OC)C(OC)C(OC(C)=O)C([H])([2H])OC(C)=O
CH$IUPAC: InChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3/i8D
CH$LINK: INCHIKEY JTIPYRUUQYKTIG-BNEYPBHNSA-N

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01rx-4900000000-ae5f849b4266971a30eb
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41 1.9 19
  42 2.2 22
  43 72.6 726
  44 0.25 3
  45 27.2 272
  46 1.2 12
  57 1 10
  59 0.25 3
  60 1 10
  70 1.7 17
  71 8.5 85
  72 0.54 5
  73 1.5 15
  74 5.8 58
  75 4 40
  85 0.27 3
  86 1.2 12
  87 25.3 253
  88 30 300
  89 0.61 6
  98 1.5 15
  99 2.7 27
  100 16.3 163
  101 1.97 20
  102 4.7 47
  103 1.2 12
  104 1.7 17
  112 0.15 2
  113 5 50
  114 3.7 37
  115 1.9 19
  116 0.15 2
  117 3.9 39
  118 3.2 32
  119 5.2 52
  126 0.13 1
  129 99.99 999
  130 89.7 897
  131 10.3 103
  132 0.2 2
  143 1.2 12
  144 1.1 11
  145 10.8 108
  146 0.12 1
  160 2 20
  161 69 690
  162 5.9 59
  174 0.22 2
  189 1.9 19
  190 44.3 443
  191 3.8 38
  205 0.21 2
  234 1.6 16
//